[Pw_forum] Magnetic moment values
BARRETEAU Cyrille
cyrille.barreteau at cea.fr
Wed Jan 14 14:50:21 CET 2015
Dear Youssef
What comes from the output file of pw is the magnetization integrated in a sphere while projwfc is a Lowdin analysis projected on the atomic wave functions.
The partitionning of electrons is always somewhat arbitrary which explain the difference in local charges and magnetization. The total charge and magnetization coming from projwfc should however be rather close to the true charge provided the splilling parameter is OK..
HTH
Cyrille
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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby, DENMARK
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+33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr)
+45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk)
email: cyrille.barreteau at cea.fr /cyrbar at nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Youssef Aharbil [aharbil at gmail.com]
Envoyé : mercredi 14 janvier 2015 14:39
À : Pw_forum at pwscf.org
Objet : Re: [Pw_forum] Magnetic moment values
Dear All,
This is a kind reminder about my question, especially I am waiting a response from the developers of the 5.1 version, what's the main difference the between printed magnetic moment from pw.x and the polarization recollted by projwfc.x?
2015-01-01 21:47 GMT+00:00 Youssef Aharbil <aharbil at gmail.com<mailto:aharbil at gmail.com>>:
Dear Quantum espresso users,
Latest version of QE print the magnetic moment per SCF cycle, I think it's good think.
but when comparing the values of magnetic moments printed by the last SCF cycle from pw.x and the polarization form projwfc.x , I realized that's :
1-The values different seriously between one another
2-The sum of the magnetics moments from projwfc.x agree with the total magnetization moment.
3-The sum of the magnetics moments from pw.x don't agree with the total magnetization moment.
Can someone explain me Why?
Below the outputs
Projwfc.x
Lowdin Charges:
Atom # 1: total charge = 13.3560, s = 2.3377, p = 7.0615, d = 3.9568,
spin up = 6.6471, s = 1.1698,
spin up = 6.6471, p = 3.5293, pz= 1.1764, px= 1.1764, py= 1.1764,
spin up = 6.6471, d = 1.9480, dz2= 0.4120, dxz= 0.3747, dyz= 0.3747, dx2-y2= 0.4120, dxy= 0.3747,
spin down = 6.7089, s = 1.1679,
spin down = 6.7089, p = 3.5322, pz= 1.1774, px= 1.1774, py= 1.1774,
spin down = 6.7089, d = 2.0087, dz2= 0.3995, dxz= 0.4032, dyz= 0.4032, dx2-y2= 0.3995, dxy= 0.4032,
polarization = -0.0617, s = 0.0018, p = -0.0029, d = -0.0607,
Atom # 2: total charge = 8.6873, s = 0.3333, p = 1.0208, d = 7.3333,
spin up = 5.6434, s = 0.1712,
spin up = 5.6434, p = 0.5111, pz= 0.1704, px= 0.1704, py= 0.1704,
spin up = 5.6434, d = 4.9611, dz2= 0.9929, dxz= 0.9918, dyz= 0.9918, dx2-y2= 0.9929, dxy= 0.9918,
spin down = 3.0439, s = 0.1621,
spin down = 3.0439, p = 0.5097, pz= 0.1699, px= 0.1699, py= 0.1699,
spin down = 3.0439, d = 2.3722, dz2= 0.1424, dxz= 0.6958, dyz= 0.6958, dx2-y2= 0.1424, dxy= 0.6958,
polarization = 2.5995, s = 0.0091, p = 0.0014, d = 2.5890,
Atom # 3: total charge = 8.3142, s = 1.9641, p = 6.3501, d = 0.0000,
spin up = 4.1549, s = 0.9809,
spin up = 4.1549, p = 3.1740, pz= 1.0580, px= 1.0580, py= 1.0580,
spin up = 4.1549, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 4.1593, s = 0.9832,
spin down = 4.1593, p = 3.1761, pz= 1.0587, px= 1.0587, py= 1.0587,
spin down = 4.1593, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = -0.0044, s = -0.0023, p = -0.0021, d = 0.0000,
Atom # 4: total charge = 8.5059, s = 2.0182, p = 6.4877, d = 0.0000,
spin up = 4.2496, s = 1.0078,
spin up = 4.2496, p = 3.2418, pz= 1.0806, px= 1.0806, py= 1.0806,
spin up = 4.2496, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 4.2563, s = 1.0104,
spin down = 4.2563, p = 3.2459, pz= 1.0820, px= 1.0820, py= 1.0820,
spin down = 4.2563, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = -0.0067, s = -0.0026, p = -0.0041, d = 0.0000,
Atom # 5: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8082, py= 0.8518,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.7766, py= 0.8326,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Atom # 6: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8082, py= 0.8518,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.7766, py= 0.8326,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Atom # 7: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8518, py= 0.8082,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.8326, py= 0.7766,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Atom # 8: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8518, px= 0.8518, py= 0.8082,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.8326, px= 0.8326, py= 0.7766,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Atom # 9: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8082, px= 0.8518, py= 0.8518,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.7766, px= 0.8326, py= 0.8326,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Atom # 10: total charge = 6.6051, s = 1.6515, p = 4.9537, d = 0.0000,
spin up = 3.3426, s = 0.8307,
spin up = 3.3426, p = 2.5118, pz= 0.8082, px= 0.8518, py= 0.8518,
spin up = 3.3426, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
spin down = 3.2625, s = 0.8207,
spin down = 3.2625, p = 2.4418, pz= 0.7766, px= 0.8326, py= 0.8326,
spin down = 3.2625, d = 0.0000, dz2= 0.0000, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
polarization = 0.0800, s = 0.0100, p = 0.0700, d = 0.0000,
Spilling Parameter: 0.0064
From pw.x
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.18 Bohr mag/cell
iteration # 13 ecut= 47.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.77E-11, avg # of iterations = 3.1
negative rho (up, down): 2.380E-05 2.199E-05
Magnetic moment per site:
atom: 1 charge: 8.2883 magn: -0.0139 constr: 0.0000
atom: 2 charge: 6.6118 magn: 2.5332 constr: 0.0000
atom: 3 charge: 6.8753 magn: -0.0027 constr: 0.0000
atom: 4 charge: 7.6743 magn: -0.0029 constr: 0.0000
atom: 5 charge: 5.2873 magn: 0.0670 constr: 0.0000
atom: 6 charge: 5.2873 magn: 0.0670 constr: 0.0000
atom: 7 charge: 5.2873 magn: 0.0670 constr: 0.0000
atom: 8 charge: 5.2873 magn: 0.0670 constr: 0.0000
atom: 9 charge: 5.2873 magn: 0.0670 constr: 0.0000
atom: 10 charge: 5.2873 magn: 0.0670 constr: 0.0000
Thank you in advance.
Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco
--
والله ولي التوفيق
يوسف أحربيل
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